تقرير
Ab initio calculations of spectroscopic constants and properties of BeLi +
| العنوان: | Ab initio calculations of spectroscopic constants and properties of BeLi + |
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| المؤلفون: | Bala, Renu, Nataraj, H. S. |
| سنة النشر: | 2017 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Atomic Physics, Physics - Chemical Physics |
| الوصف: | We have calculated the ground state spectroscopic constants and the molecular properties, of a molecular ion BeLi + , such as dipole moment, quadrupole moment and dipole polarizability at different levels of correlation: many-body perturbation theory (MP2), coupled cluster method with single and double excitations (CCSD) and CCSD with perturbative triples (CCSD(T)). The correlation consistent polarized valence cc-pVXZ (X=D, T, Q) basis sets and also their augmented counterparts are used together with the non-relativistic and relativistic Hamiltonians. The results are extrapolated to the complete basis set limit (CBS) using exponential-Gaussian function. Thus, accurate and reliable results for BeLi + with the most conservative error estimates on them are reported. Comment: 6 pages, 3 figures, 3 tables |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1016/j.jms.2018.03.013 |
| URL الوصول: | http://arxiv.org/abs/1702.07218 |
| رقم الأكسشن: | edsarx.1702.07218 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1016/j.jms.2018.03.013 |
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